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ChemSpider 2D Image | 5,8-Dibromo-3,6,7-trichloro-2,6-dimethyl-1-octene | C10H15Br2Cl3

5,8-Dibromo-3,6,7-trichloro-2,6-dimethyl-1-octene

  • Molecular FormulaC10H15Br2Cl3
  • Average mass401.393 Da
  • Monoisotopic mass397.860596 Da
  • ChemSpider ID8938885

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Octene, 5,8-dibromo-3,6,7-trichloro-2,6-dimethyl- [ACD/Index Name]
5,8-Dibrom-3,6,7-trichlor-2,6-dimethyl-1-octen [German] [ACD/IUPAC Name]
5,8-Dibromo-3,6,7-trichloro-2,6-dimethyl-1-octene [ACD/IUPAC Name]
5,8-Dibromo-3,6,7-trichloro-2,6-diméthyl-1-octène [French] [ACD/IUPAC Name]
clavulolactone I

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 396.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 231.1±18.0 °C
Index of Refraction: 1.534
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7305.67
ACD/KOC (pH 5.5): 20286.12
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7305.67
ACD/KOC (pH 7.4): 20286.12
Polar Surface Area: 0 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 250.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000175  (Modified Grain method)
    Subcooled liquid VP: 0.000555 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01277
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13507 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.238E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -1.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0540
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2576
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4243
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.074 Pa (0.000555 mm Hg)
  Log Koa (Koawin est  ): 7.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4988 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.093 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.591E+004
      Log Koc:  4.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.143 (BCF = 1.39e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000482 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.478  hours
    Half-Life from Model Lake :      216.8  hours   (9.035 days)

 Removal In Wastewater Treatment:
    Total removal:              93.10  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.11  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0311          4.87         1000       
   Water     1.1             4.32e+003    1000       
   Soil      49.1            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 8.44e+003 hr

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